NPASS drugs

Drug Information

Drug ID:	NPD8302
Drug Name:
Molecular Formula:	C41H69F3N3O9P
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCOC(Cc1ccc(cc1)C1(N=N1)C(F)(F)F)[3H])COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InCHI:	"InChI=1S/C41H69F3N3O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-38(48)53-33-37(34-55-57(50,51)54-32-29-47(2,3)4)56-39(49)23-20-17-18-21-30-52-31-28-35-24-26-36(27-25-35)40(45-46-40)41(42,43)44/h24-27,37H,5-23,28-34H2,1-4H3/i31T"
Standard InCHIKey:	GOVKLKKLYMXKNS-ZCSGCDBXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8302

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	100623
0.1-0.2	107727
0.2-0.3	2480
0.3-0.4	311
0.4-0.5	254
0.5-0.6	200
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5833	NPC318710
Remote Similarity	0.5833	NPC224700
Remote Similarity	0.5833	NPC328785
Remote Similarity	0.5833	NPC323695
Remote Similarity	0.5833	NPC320663
Remote Similarity	0.5833	NPC318733
Remote Similarity	0.5833	NPC317974
Remote Similarity	0.5833	NPC491289
Remote Similarity	0.5833	NPC608472
Remote Similarity	0.5526	NPC319669
Remote Similarity	0.5526	NPC319767
Remote Similarity	0.5526	NPC328134
Remote Similarity	0.5385	NPC321091
Remote Similarity	0.5385	NPC322220
Remote Similarity	0.5385	NPC321720
Remote Similarity	0.5385	NPC317261
Remote Similarity	0.5385	NPC322153
Remote Similarity	0.5385	NPC324418
Remote Similarity	0.5385	NPC317276
Remote Similarity	0.5385	NPC318220
Remote Similarity	0.5385	NPC323141
Remote Similarity	0.5385	NPC316758
Remote Similarity	0.5385	NPC318940
Remote Similarity	0.5385	NPC323604
Remote Similarity	0.5385	NPC318911
Remote Similarity	0.5385	NPC318548
Remote Similarity	0.5385	NPC320954
Remote Similarity	0.5385	NPC326441
Remote Similarity	0.5385	NPC328695
Remote Similarity	0.5385	NPC324518
Remote Similarity	0.5385	NPC327426
Remote Similarity	0.5385	NPC325512
Remote Similarity	0.5385	NPC328401
Remote Similarity	0.5385	NPC316619
Remote Similarity	0.5385	NPC316983
Remote Similarity	0.5385	NPC322625
Remote Similarity	0.5385	NPC317260
Remote Similarity	0.5385	NPC323796
Remote Similarity	0.5385	NPC323339
Remote Similarity	0.5385	NPC317694
Remote Similarity	0.5385	NPC322303
Remote Similarity	0.5385	NPC323214
Remote Similarity	0.5385	NPC320544
Remote Similarity	0.5385	NPC324625
Remote Similarity	0.5385	NPC318879
Remote Similarity	0.5385	NPC320556
Remote Similarity	0.5385	NPC324402
Remote Similarity	0.5385	NPC321621
Remote Similarity	0.5385	NPC324463
Remote Similarity	0.5385	NPC318387
Remote Similarity	0.5385	NPC318941
Remote Similarity	0.5385	NPC324719
Remote Similarity	0.5385	NPC326861
Remote Similarity	0.5385	NPC326497
Remote Similarity	0.5385	NPC321071
Remote Similarity	0.5385	NPC326670
Remote Similarity	0.5385	NPC317577
Remote Similarity	0.5385	NPC328115
Remote Similarity	0.5385	NPC326707
Remote Similarity	0.5385	NPC325289
Remote Similarity	0.5385	NPC328268
Remote Similarity	0.5385	NPC175560
Remote Similarity	0.5385	NPC321044
Remote Similarity	0.5385	NPC327885
Remote Similarity	0.5385	NPC322789
Remote Similarity	0.5385	NPC328472
Remote Similarity	0.5385	NPC320980
Remote Similarity	0.5385	NPC320800
Remote Similarity	0.5385	NPC317884
Remote Similarity	0.5385	NPC321558
Remote Similarity	0.5385	NPC327935
Remote Similarity	0.5385	NPC318610
Remote Similarity	0.5385	NPC320648
Remote Similarity	0.5385	NPC324710
Remote Similarity	0.5385	NPC325832
Remote Similarity	0.5385	NPC318503
Remote Similarity	0.5385	NPC324486
Remote Similarity	0.5385	NPC320885
Remote Similarity	0.5385	NPC329594
Remote Similarity	0.5385	NPC324993
Remote Similarity	0.5385	NPC326314
Remote Similarity	0.5385	NPC326367
Remote Similarity	0.5385	NPC564104
Remote Similarity	0.5185	NPC326096
Remote Similarity	0.5185	NPC326799
Remote Similarity	0.5185	NPC326525
Remote Similarity	0.5185	NPC325451
Remote Similarity	0.5185	NPC326495
Remote Similarity	0.5185	NPC327768
Remote Similarity	0.5185	NPC327991
Remote Similarity	0.5185	NPC322430
Remote Similarity	0.5185	NPC325667
Remote Similarity	0.5185	NPC323649
Remote Similarity	0.5185	NPC323791
Remote Similarity	0.5185	NPC317440
Remote Similarity	0.5185	NPC323827
Remote Similarity	0.5185	NPC316804
Remote Similarity	0.5185	NPC329363
Remote Similarity	0.5185	NPC319592
Remote Similarity	0.5185	NPC320145
Remote Similarity	0.5185	NPC320739
Remote Similarity	0.5185	NPC327176
Remote Similarity	0.5185	NPC316664
Remote Similarity	0.5185	NPC321718
Remote Similarity	0.5185	NPC322441
Remote Similarity	0.5185	NPC326907
Remote Similarity	0.5185	NPC328570
Remote Similarity	0.5185	NPC323150
Remote Similarity	0.5185	NPC322993
Remote Similarity	0.5185	NPC321643
Remote Similarity	0.5185	NPC319388
Remote Similarity	0.5185	NPC322609
Remote Similarity	0.5185	NPC324196
Remote Similarity	0.5185	NPC317424
Remote Similarity	0.5185	NPC321529
Remote Similarity	0.5185	NPC325755
Remote Similarity	0.5185	NPC319794
Remote Similarity	0.5185	NPC319876
Remote Similarity	0.5185	NPC324975
Remote Similarity	0.5185	NPC322270
Remote Similarity	0.5185	NPC320906
Remote Similarity	0.5185	NPC322839
Remote Similarity	0.5185	NPC326081
Remote Similarity	0.5185	NPC323704
Remote Similarity	0.5185	NPC328142
Remote Similarity	0.5185	NPC319134
Remote Similarity	0.5185	NPC327784
Remote Similarity	0.5185	NPC323430
Remote Similarity	0.5185	NPC326045
Remote Similarity	0.5185	NPC327971
Remote Similarity	0.5185	NPC328549
Remote Similarity	0.5185	NPC318141
Remote Similarity	0.5185	NPC317306
Remote Similarity	0.5185	NPC318245
Remote Similarity	0.5185	NPC324639
Remote Similarity	0.5185	NPC327472
Remote Similarity	0.5185	NPC319081
Remote Similarity	0.5185	NPC326258
Remote Similarity	0.5185	NPC324656
Remote Similarity	0.5185	NPC320940
Remote Similarity	0.5185	NPC327446
Remote Similarity	0.5185	NPC328544
Remote Similarity	0.5185	NPC324324
Remote Similarity	0.5185	NPC319939
Remote Similarity	0.5185	NPC327621
Remote Similarity	0.5185	NPC328621
Remote Similarity	0.5185	NPC317925
Remote Similarity	0.5185	NPC325055
Remote Similarity	0.5185	NPC325569
Remote Similarity	0.5185	NPC319196
Remote Similarity	0.5185	NPC321271
Remote Similarity	0.5185	NPC324345
Remote Similarity	0.5185	NPC323355
Remote Similarity	0.5185	NPC321715
Remote Similarity	0.5185	NPC320811
Remote Similarity	0.5185	NPC327244
Remote Similarity	0.5185	NPC325108
Remote Similarity	0.5185	NPC325280
Remote Similarity	0.5185	NPC316615
Remote Similarity	0.5185	NPC317486
Remote Similarity	0.5185	NPC325250
Remote Similarity	0.5185	NPC324915
Remote Similarity	0.5185	NPC323307
Remote Similarity	0.5185	NPC317906
Remote Similarity	0.5185	NPC325029
Remote Similarity	0.5185	NPC326221
Remote Similarity	0.5185	NPC318002
Remote Similarity	0.5185	NPC319820
Remote Similarity	0.5185	NPC323092
Remote Similarity	0.5185	NPC327979
Remote Similarity	0.5185	NPC328931
Remote Similarity	0.5185	NPC320511
Remote Similarity	0.5185	NPC319750
Remote Similarity	0.5185	NPC327172
Remote Similarity	0.5185	NPC327098
Remote Similarity	0.5185	NPC321654
Remote Similarity	0.5185	NPC117724
Remote Similarity	0.5185	NPC321260
Remote Similarity	0.5185	NPC320395
Remote Similarity	0.5185	NPC318509
Remote Similarity	0.5185	NPC322139
Remote Similarity	0.5185	NPC320424
Remote Similarity	0.5185	NPC324118
Remote Similarity	0.5185	NPC319168
Remote Similarity	0.5185	NPC325966
Remote Similarity	0.5185	NPC324329
Remote Similarity	0.5185	NPC323659
Remote Similarity	0.5185	NPC321735
Remote Similarity	0.5185	NPC319896
Remote Similarity	0.5185	NPC327422
Remote Similarity	0.5185	NPC326987
Remote Similarity	0.5185	NPC316879
Remote Similarity	0.5185	NPC323799
Remote Similarity	0.5185	NPC320246
Remote Similarity	0.5185	NPC320600
Remote Similarity	0.5185	NPC491288
Remote Similarity	0.5122	NPC320344
Remote Similarity	0.5122	NPC322169
Remote Similarity	0.5122	NPC325112
Remote Similarity	0.5122	NPC317088

Drug Structure

NPD8302 OpenBabel08211713002D 58 59 0 0 1 0 0 0 0 0999 V2000 9.8333 -13.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -13.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -12.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -12.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -11.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -11.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8500 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8667 -8.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3417 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8667 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -9.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -4.6532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -9.7627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4250 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -11.1060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -10.1227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -11.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -8.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -9.7627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9833 -6.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -6.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.0984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8500 -8.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -5.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -3.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -4.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -10.3250 -8.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 47 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 30 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 35 2 0 0 0 0 25 27 2 0 0 0 0 25 35 1 0 0 0 0 26 36 2 0 0 0 0 27 36 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 52 1 0 0 0 0 31 52 1 0 0 0 0 31 58 1 0 0 0 0 32 54 1 0 0 0 0 33 37 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 36 40 1 0 0 0 0 37 56 1 0 0 0 0 38 48 2 0 0 0 0 38 53 1 0 0 0 0 39 49 2 0 0 0 0 39 56 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 45 46 2 0 0 0 0 50 57 2 0 0 0 0 51 57 1 0 0 0 0 54 57 1 0 0 0 0 55 57 1 0 0 0 0 M ISO 1 58 3 M CHG 2 47 1 51 -1 M END $$$$

External Identifiers

TTD	DIB013930
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3036276
ChEBI
CAS Number

Drug Properties

Molecular Weight	835.47
ALogP	-5.7807
MLogP	4.21
XLogP	12.003
HDA	11
HBD	0
Rotatable Bonds	46
TPSA	130.23
RO5 Violation	3